[gmx-users] Lysozyme in Water at different pH and Ionic strength

Dear Gromacs users, Just was wondering if it is possible to protein solution let say Lysozyme in Water example of Justin tutorial at different pH and ionic strengths, if so how? Thanks -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please

Re:[gmx-users] Lysozyme in Water at different pH and Ionic strength

It is impossible. But you can add proton to the acidic amino acid. At 2013-11-01 20:36:41,Mass masstransfer_2...@yahoo.com wrote: Dear Gromacs users, Just was wondering if it is possible to protein solution let say Lysozyme in Water example of Justin tutorial at different pH and ionic

Re: [gmx-users] Lysozyme in Water at different pH and Ionic strength

On 11/1/13 8:39 AM, xiao wrote: It is impossible. But you can add proton to the acidic amino acid. It's certainly not impossible. There are constant-pH methods that exist; the list archive contains many posts on this topic, and more information can be found at:

Re: [gmx-users] Lysozyme in Water at different pH and Ionic strength

Following up on Justin's reply I just want to add that, not only is it possible, as it has been done before. For instance: http://www.ncbi.nlm.nih.gov/pubmed/18214978 http://www.ncbi.nlm.nih.gov/pubmed/22072522 Luís Filipe ITQB-UNL, Portugal 2013/11/1 Justin Lemkul jalem...@vt.edu On

Re: [gmx-users] Lysozyme in Water at different pH and Ionic strength

I notice that both papers mention modifications to GROMACS and cite the following: http://www.ncbi.nlm.nih.gov/pubmed/16471903 Following up on Justin's reply I just want to add that, not only is it possible, as it has been done before. For instance: http://www.ncbi.nlm.nih.gov/pubmed/18214978